| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4103454
Max Phase: Preclinical
Molecular Formula: C22H24F3N5O2
Molecular Weight: 447.46
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Nc1nc(N)c2c(OCC3CCN(Cc4ccccc4OC(F)(F)F)CC3)cccc2n1
Standard InChI: InChI=1S/C22H24F3N5O2/c23-22(24,25)32-17-6-2-1-4-15(17)12-30-10-8-14(9-11-30)13-31-18-7-3-5-16-19(18)20(26)29-21(27)28-16/h1-7,14H,8-13H2,(H4,26,27,28,29)
Standard InChI Key: MVIANIALSLSADR-UHFFFAOYSA-N
Associated Targets(Human)
Scavenger mRNA-decapping enzyme DcpS 115 Activities
Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Small molecule | Topical: No | First In Class: No | Black Box: No |
| Chirality: No | Availability: No | Prodrug: No |
Drug Indications
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Properties
| Molecular Weight: 447.46 | Molecular Weight (Monoisotopic): 447.1882 | AlogP: 3.98 | #Rotatable Bonds: 6 |
| Polar Surface Area: 99.52 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 7.84 | CX LogP: 4.53 | CX LogD: 3.79 |
| Aromatic Rings: 3 | Heavy Atoms: 32 | QED Weighted: 0.59 | Np Likeness Score: -1.15 |
References
| 1. Gopalsamy A, Narayanan A, Liu S, Parikh MD, Kyne RE, Fadeyi O, Tones MA, Cherry JJ, Nabhan JF, LaRosa G, Petersen DN, Menard C, Foley TL, Noell S, Ren Y, Loria PM, Maglich-Goodwin J, Rong H, Jones LH.. (2017) Design of Potent mRNA Decapping Scavenger Enzyme (DcpS) Inhibitors with Improved Physicochemical Properties To Investigate the Mechanism of Therapeutic Benefit in Spinal Muscular Atrophy (SMA)., 60 (7): [PMID:28257199] [10.1021/acs.jmedchem.7b00124] |
Source
Source(1):